3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol

C23H20FN5O2 — CID 91121112

IUPAC3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCc1ncn(Cc2c3cc(Cc4ccc(F)cc4)cnc3c(O)c3c(O)n(C)cc23)n1
InChIInChI=1S/C23H20FN5O2/c1-13-26-12-29(27-13)11-18-17-8-15(7-14-3-5-16(24)6-4-14)9-25-21(17)22(30)20-19(18)10-28(2)23(20)31/h3-6,8-10,12,30-31H,7,11H2,1-2H3
InChIKeyUBUMQSBINCTGQZ-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.82
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol

3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol (PubChem CID 91121112) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
PubChem CID91121112
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCc1ncn(Cc2c3cc(Cc4ccc(F)cc4)cnc3c(O)c3c(O)n(C)cc23)n1
InChIInChI=1S/C23H20FN5O2/c1-13-26-12-29(27-13)11-18-17-8-15(7-14-3-5-16(24)6-4-14)9-25-21(17)22(30)20-19(18)10-28(2)23(20)31/h3-6,8-10,12,30-31H,7,11H2,1-2H3
InChIKeyUBUMQSBINCTGQZ-UHFFFAOYSA-N
XLogP3.82
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(5-Fluoroindazol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145972534
5-[(4-Phenylimidazol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 164623532
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-(1,2,4-triazol-1-ylmethyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623143
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623309
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623390
3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623391
7-[(4-Fluorophenyl)methyl]-5-(2-phenylethenyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 90717516
5-(Benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
CID 90722946
3-[(4-Fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 90744118
3-[(4-Fluorophenyl)methyl]-7-methyl-5-(1-nitrosoethyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 90833092
3-[(4-Fluorophenyl)methyl]-7-methyl-5-prop-1-en-2-ylpyrrolo[3,4-g]quinoline-8,9-diol
CID 90901481
3-[(4-Fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
CID 90907158

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol (CID 91121112) is 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol is Cc1ncn(Cc2c3cc(Cc4ccc(F)cc4)cnc3c(O)c3c(O)n(C)cc23)n1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The InChIKey is UBUMQSBINCTGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-13-26-12-29(27-13)11-18-17-8-15(7-14-3-5-16(24)6-4-14)9-25-21(17)22(30)20-19(18)10-28(2)23(20)31/h3-6,8-10,12,30-31H,7,11H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol has a molecular weight of 417.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol is sourced from PubChem (CID 91121112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).